4-isothiocyanatobutylsulfanylmethylbenzene

C12H15NS2 — CID 71699223

IUPAC4-isothiocyanatobutylsulfanylmethylbenzene
SMILESS=C=NCCCCSCc1ccccc1
InChIInChI=1S/C12H15NS2/c14-11-13-8-4-5-9-15-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyABHRZPUEJSSKCY-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.80
Rot. Bonds7

About 4-isothiocyanatobutylsulfanylmethylbenzene

4-isothiocyanatobutylsulfanylmethylbenzene (PubChem CID 71699223) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-isothiocyanatobutylsulfanylmethylbenzene.

Molecular Properties

Compound Name4-isothiocyanatobutylsulfanylmethylbenzene
PubChem CID71699223
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Name4-isothiocyanatobutylsulfanylmethylbenzene
SMILESS=C=NCCCCSCc1ccccc1
InChIInChI=1S/C12H15NS2/c14-11-13-8-4-5-9-15-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyABHRZPUEJSSKCY-UHFFFAOYSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
2-azidoethylsulfanylmethylbenzene
CID 61397143
tris(4-benzylsulfanylbutyl) borate
CID 139922331
4-benzylsulfanylbutanoic acid
CID 22388924
2-fluoroethylsulfanylmethylbenzene
CID 15639805
N-(4-benzylsulfanylbutyl)cyclopropanamine
CID 62584452
2-(3-benzylsulfanylpropyl)phenol
CID 15322693
N-(2-benzylsulfanylethyldiazenyl)aniline
CID 14447318
N-(4-isothiocyanatobutyl)-3-phenylpropanamide
CID 155566445
6-benzylsulfanylhexoxy-oxido-oxophosphanium
CID 58473223

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobutylsulfanylmethylbenzene?
The IUPAC name of 4-isothiocyanatobutylsulfanylmethylbenzene (CID 71699223) is 4-isothiocyanatobutylsulfanylmethylbenzene.
What is the SMILES notation for 4-isothiocyanatobutylsulfanylmethylbenzene?
The canonical SMILES for 4-isothiocyanatobutylsulfanylmethylbenzene is S=C=NCCCCSCc1ccccc1.
What is the InChIKey of 4-isothiocyanatobutylsulfanylmethylbenzene?
The InChIKey is ABHRZPUEJSSKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c14-11-13-8-4-5-9-15-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 4-isothiocyanatobutylsulfanylmethylbenzene?
4-isothiocyanatobutylsulfanylmethylbenzene has a molecular weight of 237.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutylsulfanylmethylbenzene is sourced from PubChem (CID 71699223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).